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Margrilan
CAS: 56296-78-7 | C17H19ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56296-78-7
- Molecular Formula
- C17H19ClF3NO
- Molecular Mass
- 345.79 g/mol
Identifiers
CAS Registry Number
56296-78-7
SMILES
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChI Key
GIYXAJPCNFJEHY-UHFFFAOYSA-N
InChI
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
Names and Synonyms
- Margrilan Synonym
- Reconcile Synonym
- Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride (1:1) Synonym
- Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride Synonym
- Fluoxetine hydrochloride Synonym
- Lilly 110140 Synonym
- LY 110140 Synonym
- Prozac Synonym
- (±)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine hydrochloride Synonym
- Adofen Synonym
- Ansilan Synonym
- Deproxin Synonym
- Erocap Synonym
- Fluctin Synonym
- Fluctine Synonym
- Affectine Synonym
- Alzac 20 Synonym
- Flunil Synonym
- Fluoxac Synonym
- Fluoxeren Synonym
- Fluoxil Synonym
- Fluox-Puren Synonym
- Flutin Synonym
- Flutine Synonym
- Fluxen Synonym
- Fluxil Synonym
- Fontex Synonym
- Foxetin Synonym
- Lorien Synonym
- Lovan Synonym
- Modipran Synonym
- Neupax Synonym
- Nopres Synonym
- Nuzak Synonym
- Oxedep Synonym
- Pragmaten Synonym
- Prizma Synonym
- Proctin Synonym
- Prodep Synonym
- Prozac 20 Synonym
- Rowexetina Synonym
- Sanzur Synonym
- Sinzac Synonym
- Zactin Synonym
- Zepax Synonym
- Fludac Synonym
- Flufran Synonym
- Reneuron Synonym
- Sarafem Synonym
- Profluzac Synonym
- N-Methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride Synonym
- Zedprex Synonym
- Reconcile Synonym
- Digassim Synonym
- Nodepe Synonym
- Fluxetyl Synonym
- Pluzac Synonym
- Salipax Synonym
- Octozac Synonym
- N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-phenylpropanamine hydrochloride Synonym
- Flunirin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.79 g/mol | CAS Common Chemistry |
| 345.792 g/mol | RDKit | |
| 345.789 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(OC(C=2C=CC=CC2)CCNC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GIYXAJPCNFJEHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158.4-158.9 °C | CAS Common Chemistry |
| Name | Reconcile | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 4.856800000000004 | RDKit |
| 4.8568 | RDKit | |
| 5.28 | chempirical lib | |
| Molar Refractivity | 87.04670000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 345.110726568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C17H19ClF3NO.
